Molecule

ID:51110

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2
InChIKey
OCYJXSUPZMNXEN-UHFFFAOYSA-N
Canonic Smiles
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)N
Isomeric Smiles
[N+](=O)(c1ccc(C(C(N)CO)O)cc1)[O-]
Calculated Properties
JChem
Acid pKa
13.625178
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.0507677
LogD (pH = 7.4)
-1.5860349
Log P
-0.22167145
Molar Refractivity
53.7811
Polarizability
20.542435
Polar Surface Area
112.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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